CID 121230782

2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2h-pyridin-5-yl]acetic acid

Structural Information

Molecular Formula

C₁₈H₂₀FNO₃S

SMILES

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(=C(C3)CC(=O)O)S

InChI

InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,11,17,24H,5-10H2,(H,21,22)

InChIKey

HLJDDPUMYDOUGR-UHFFFAOYSA-N

Compound name

2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 349.1148 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	350.122076	171.8
[M+Na]+	372.104018	177.9
[M-H]-	348.107524	177.2
[M+NH4]+	367.148623	178.3
[M+K]+	388.077958	172.5
[M+H-H2O]+	332.112060	162.9
[M+HCOO]-	394.113001	182.1
[M+CH3COO]-	408.128651	212.3
[M+Na-2H]-	370.089466	168.3
[M]+	349.11425142	172.9
[M]-	349.11534858	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.